tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine

C45H54BN11O4 — CID 160987857

About tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine

tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine (PubChem CID 160987857) has the molecular formula C45H54BN11O4 and a molecular weight of 823.81 g/mol. Its IUPAC name is tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine
• PubChem CID: 160987857
• Molecular Formula: C45H54BN11O4
• Molecular Weight: 823.81 g/mol
• Exact Mass: 823.45
• IUPAC Name: tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine
• SMILES: CC(C)c1cnnc(Nc2ccc3ncc(B4OC(C)(C)C(C)(C)O4)cc3n2)c1.CC(C)c1cnnc(Nc2ccc3ncc(C4=CCN(C(=O)OC(C)(C)C)C4)cc3n2)c1
• InChI: InChI=1S/C24H28N6O2.C21H26BN5O2/c1-15(2)17-11-22(29-26-13-17)28-21-7-6-19-20(27-21)10-18(12-25-19)16-8-9-30(14-16)23(31)32-24(3,4)5;1-13(2)14-9-19(27-24-11-14)26-18-8-7-16-17(25-18)10-15(12-23-16)22-28-20(3,4)21(5,6)29-22/h6-8,10-13,15H,9,14H2,1-5H3,(H,27,28,29);7-13H,1-6H3,(H,25,26,27)
• InChIKey: TUFHDGUHCHSMMG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 175.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.81
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?

The IUPAC name of tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine (CID 160987857) is tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine.

What is the SMILES notation for tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?

The canonical SMILES for tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine is CC(C)c1cnnc(Nc2ccc3ncc(B4OC(C)(C)C(C)(C)O4)cc3n2)c1.CC(C)c1cnnc(Nc2ccc3ncc(C4=CCN(C(=O)OC(C)(C)C)C4)cc3n2)c1.

What is the InChIKey of tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?

The InChIKey is TUFHDGUHCHSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C21H26BN5O2/c1-15(2)17-11-22(29-26-13-17)28-21-7-6-19-20(27-21)10-18(12-25-19)16-8-9-30(14-16)23(31)32-24(3,4)5;1-13(2)14-9-19(27-24-11-14)26-18-8-7-16-17(25-18)10-15(12-23-16)22-28-20(3,4)21(5,6)29-22/h6-8,10-13,15H,9,14H2,1-5H3,(H,27,28,29);7-13H,1-6H3,(H,25,26,27).

What are the key properties of tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine?

tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine has a molecular weight of 823.81 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate;N-(5-propan-2-ylpyridazin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 160987857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).